tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate

C23H31N3O4S — CID 68760399

IUPACtert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC2SCC(C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C23H31N3O4S/c1-23(2,3)30-22(29)25-17-11-12-19-26(21(17)28)18(13-31-19)20(27)24-16-10-6-8-14-7-4-5-9-15(14)16/h4-5,7,9,16-19H,6,8,10-13H2,1-3H3,(H,24,27)(H,25,29)
InChIKeyBUANSDXDSTZLOR-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate

tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate (PubChem CID 68760399) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
PubChem CID68760399
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Nametert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC2SCC(C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C23H31N3O4S/c1-23(2,3)30-22(29)25-17-11-12-19-26(21(17)28)18(13-31-19)20(27)24-16-10-6-8-14-7-4-5-9-15(14)16/h4-5,7,9,16-19H,6,8,10-13H2,1-3H3,(H,24,27)(H,25,29)
InChIKeyBUANSDXDSTZLOR-UHFFFAOYSA-N
XLogP3.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate
CID 123309408
(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 59415599
tert-butyl N-[(2S)-1-[[(4S,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126706328
methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 138596122
tert-butyl (2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 8927006
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118293692
(4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane
CID 165067150
formic acid;(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
CID 146026924
tert-butyl (2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 59415460
tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate
CID 176895709
(1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 126613299
tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate
CID 59415533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate (CID 68760399) is tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate is CC(C)(C)OC(=O)NC1CCC2SCC(C(=O)NC3CCCc4ccccc43)N2C1=O.
What is the InChIKey of tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The InChIKey is BUANSDXDSTZLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-23(2,3)30-22(29)25-17-11-12-19-26(21(17)28)18(13-31-19)20(27)24-16-10-6-8-14-7-4-5-9-15(14)16/h4-5,7,9,16-19H,6,8,10-13H2,1-3H3,(H,24,27)(H,25,29).
What are the key properties of tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate has a molecular weight of 445.59 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate is sourced from PubChem (CID 68760399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).